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NELMDL = [integer]
|Default: NELMDL||= -5||if ISTART=0, INIWAV=1, and IALGO=8|
|= -12||if ISTART=0, INIWAV=1, and IALGO=48|
Description: NELMDL specifies the number of non-selfconsistent steps at the beginning.
If the orbitals are initialized using a random number generator (the default in VASP), the initial orbitals are usually unreasonable and the iterative matrix diagonalization will required 5-10 steps to obtain reasonable orbitals. The charge density corresponding to the initial orbitals is also, at best, erratic. It is hence advisable to perform a few electronic steps while keeping the initial Hamiltonian fixed. This initial Hamiltonian is usually determined from a superposition of atomic charge densities (see ICHARG).
Such a 'delay' is absolutely necessary. if the SCF-convergence is slow and problematic (e.g. for surfaces or metallic clusters, low dimensional system). Without a delay, VASP will most likely not converge or at least the convergence speed is slowed significantly.
NELMDL might be set to a positive or negative value. A negative value means that the delay is only performed in the first ionic step (usually the recommended option). A positive number means that a delay is employed after each ionic movement. This can improve the convergence speed in vasp.6 (see below), but is not recommended in vasp.5.
Special considerations for VASP.6:
- For calculations using a direct minimization of the Hamiltonian (ALGO=ALL or ALGO=DAMPED): if NELMDL is set, the Davidson algorithm is used in the first NELMDL steps as described above. Using a positive NELMDL (i.e. delay in every ionic step), does not work reliably in vasp.5, due to issues in the orbital and charge density prediction. In vasp.6, using NELMDL=1 (or NELMDL=2) and direct minimization, often improves the stability and efficiency of molecular dynamics simulations or relaxations (ALGO=ALL or ALGO=DAMPED). Note, however, that this might require one to prepare a reasonable WAVECAR file, since NELMDL =1/2 might not suffice to obtain a reasonable set of orbitals from the initial random numbers.
- For HF type calculations, if NELMDL is larger or equal 3, VASP will perform NELMDL non-selfconsistent steps using the Davidson algorithm and a local Hamiltonian is calculated using the semi-local DFT functional corresponding to the chosen hybrid functional (i.e. PBE for HSE and PBE0). This is expedient, if the ions move by a large distance between the ionic steps. Setting NELMDL =3, can thus improve the stability and performance during relaxations using HF type Hamiltonians. Try to use ALGO=All and NELMDL=3, if you encounter convergence issues during relaxations using HF type Hamiltonians.